ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C37H29BrN2O6 — CID 11946735

About ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 11946735) has the molecular formula C37H29BrN2O6 and a molecular weight of 677.55 g/mol. Its IUPAC name is ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 11946735
• Molecular Formula: C37H29BrN2O6
• Molecular Weight: 677.55 g/mol
• Exact Mass: 676.12
• IUPAC Name: ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12
• InChI: InChI=1S/C37H29BrN2O6/c1-4-46-35(45)26-19(2)37(38)29-27(31(41)39(33(29)43)24-17-9-13-20-11-5-7-15-22(20)24)36(26,3)28-30(37)34(44)40(32(28)42)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,27-30H,4H2,1-3H3/t27-,28+,29-,30-,36?,37?/m1/s1
• InChIKey: KMQGLPQSDINIMG-GOQVTCJGSA-N
• XLogP: 5.95
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.55
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 11946735) is ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

What is the SMILES notation for ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The canonical SMILES for ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12.

What is the InChIKey of ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is KMQGLPQSDINIMG-GOQVTCJGSA-N. The full InChI is InChI=1S/C37H29BrN2O6/c1-4-46-35(45)26-19(2)37(38)29-27(31(41)39(33(29)43)24-17-9-13-20-11-5-7-15-22(20)24)36(26,3)28-30(37)34(44)40(32(28)42)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,27-30H,4H2,1-3H3/t27-,28+,29-,30-,36?,37?/m1/s1.

What are the key properties of ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 677.55 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 11946735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).